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• W2054672788 abstract "The infrared and Raman spectroscopic study of pyrrole-2-carboxylic acid (PCA) confirms the formation of the cyclic acid dimer species in the solid state. The molecular structure, vibrational frequencies, and binding energies of cyclic dimers have been also examined using the density functional theory (DFT) at the B3LYP/6-311+G(d) level. In addition, a complete vibrational assignment is proposed for the both s-cis and s-trans PCA conformers. The vibrational assignments are supported by normal coordinate calculations utilizing force constants predicted using the DFT method. The “atoms in molecules” theory of Bader is also used to characterize hydrogen bonds." @default.
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• W2054672788 date "2002-10-10" @default.
• W2054672788 modified "2023-10-17" @default.
• W2054672788 title "Pyrrole-2-carboxylic Acid and Its Dimers: Molecular Structures and Vibrational Spectrum" @default.
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• W2054672788 doi "https://doi.org/10.1021/jp0211786" @default.
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